InNbS$_{2}$ Structure: ABC2_hP4_187_a_b_h-001
| Prototype | InNbS$_{2}$ |
| AFLOW prototype label | ABC2_hP4_187_a_b_h-001 |
| ICSD | 74702 |
| CCDC | 1635391 |
| Pearson symbol | hP4 |
| Space group number | 187 |
| Space group symbol | $P\overline{6}m2$ |
| AFLOW prototype command |
aflow --proto=ABC2_hP4_187_a_b_h-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
Other compounds with this structure
InTaS$_{2}$, InTaSe$_{2}$, TlNbS$_{2}$, TlNbSe$_{2}$, TlTaS$_{2}$, TlTaSe$_{2}$
- Many, if not all, of the compounds listed here have sub-stoichiometric occupation on the (1a) site. The site is reported as fully occupied in InNbS$_{2}$, which is why we and the ICSD choose it as the prototype of the structure, even though (Eppinga, 1980) give it as Tl$_{x}$TaS$_{2}$.
- The value $z_{3}$ = 0.32 for the sulfur (2c) site is inferred from the value given for Ta$_{x}$InSe$_{2}$ by (Eppinga, 1980).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | In I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Nb I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2h) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2h) | S I |
References
- R. Eppinga and G. A. Wiegers, A generalized scheme for niobium and tantalum dichalcogenides intercalated with post-transition elements, Physica B+C 99, 121–127 (1980), doi:10.1016/0378-4363(80)90219-3.
Found in
- R. Sankar, G. N. Rao, I. P. Muthuselvam, G. Bian, H. Zheng, G. P.-J. Chen, T.-R. Chang, S. Xu, G. S. Murgan, C.-H. Lin, W.-L. Lee, H.-T. Jeng, M. Hasan, and F.-C. Chou, Single crystal growth and physical property characterization of PbTaSe$_{2}$ as a noncentrosymmetric type-II superconductor, doi:10.48550/arXiv.1511.05295. ArXiv:1511.05295 [cond-mat.supr-con] (We have not been able to find an archival reference for this paper. Users who know of such a reference are encouraged to contact us.).
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=ABC2_hP4_187_a_b_h --params=$a,c/a,z_{3}$